DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion | |
Han C; Zhang CL; Liu XL; Zhuang SY; Huang H; Han PD; Wu XL(武晓雷); Zhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China. | |
发表期刊 | JOURNAL OF MOLECULAR MODELING |
2015-08 | |
卷号 | 21期号:8页码:206 |
ISSN | 1610-2940 |
摘要 | Using density-functional calculations, we studied the interaction between interstitial impurities (N, C) and gamma-Fe(111) surfaces doped, or not, with Cr, as well as the effect of Cr doping on the dissolution corrosion resistance of the gamma-Fe(111) surface. The elementary processes studied afforded microscopic insights into the formation of a Cr-depleted zone, a phenomenon that leads to local corrosion of the stainless steel surface. The aim of this work was to study, at the atomic scale, the effects of N and C on the segregation behavior of Cr and the synergetic effect between co-doped atoms on the resistance to dissolution corrosion of austenitic stainless steel surfaces. The results showed that interstitial impurities prefer to be trapped at near-surface sites, which can impact the segregation behavior of Cr such that it shifts from the surface to the subsurface. Electrode potential calculations and density of states analysis demonstrated that doping with Cr or inserting interstitial impurities into the solid solution can improve the surface corrosion resistance of an fcc Fe substrate, but detrimental effects on the surface corrosion resistance are induced by interactions between Cr and interstitial impurity atoms in co-doped surfaces. The formation of near-surface Cr carbides and nitrides (speculated to be Cr2N and Cr23C6 due to the results obtained for particular co-doped surfaces) was also noted. The results of our theoretical calculations explain some of the experimental results observed at the atomic scale. |
关键词 | Cr Segregation Interstitial Impurities Dissolution Corrosion Electrode Potential Dft |
学科领域 | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
DOI | 10.1007/s00894-015-2755-5 |
URL | 查看原文 |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000359539700009 |
WOS研究方向 | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
WOS类目 | Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications |
项目资助者 | National Science Foundation of China [51371123, 51304145] ; Specialized Research Foundation of the Doctoral Program for Institution of Higher Education [2013140211003, 20131402120004] ; Natural Science Foundation of Shanxi Province [2014011002-1, 2014021018-1, 2013011010-1, 2013021013-1] ; State Key Laboratory of Nonlinear Mechanics |
课题组名称 | LNM材料介观力学性能的表征 |
论文分区 | 二类/Q2 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://dspace.imech.ac.cn/handle/311007/55317 |
专题 | 非线性力学国家重点实验室 |
通讯作者 | Zhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China. |
推荐引用方式 GB/T 7714 | Han C,Zhang CL,Liu XL,et al. DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion[J]. JOURNAL OF MOLECULAR MODELING,2015,21,8,:206. |
APA | Han C.,Zhang CL.,Liu XL.,Zhuang SY.,Huang H.,...&Zhang, CL .(2015).DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion.JOURNAL OF MOLECULAR MODELING,21(8),206. |
MLA | Han C,et al."DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion".JOURNAL OF MOLECULAR MODELING 21.8(2015):206. |
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